N-methyl-3-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 452770
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(C(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C)C
• InChI: InChI=1S/C24H34N4O3/c1-18(2)15-21-16-22(26-31-21)24(30)28-13-6-7-19(17-28)9-10-23(29)27(3)14-11-20-8-4-5-12-25-20/h4-5,8,12,16,18-19H,6-7,9-11,13-15,17H2,1-3H3
• InChIKey: DIYRDLPUSYTFCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{1-[(5-isobutyl-3-isoxazolyl)carbonyl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6812613
• LogD (pH = 7.4): 2.7246504
• Log P: 2.7252347
• 摩尔折射率: 120.5526 cm^3
• 极化性: 45.886448 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -5.19
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 8